REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r17_1_D DATA FIRST_RESID 8 DATA SEQUENCE GFFFSARGHR P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.824 174.900 -0.126 0.000 0.946 8 G CA 0.000 44.967 45.100 -0.221 0.000 0.502 9 F N 0.667 120.306 119.950 -0.518 0.000 2.404 9 F HA 0.727 5.254 4.527 0.000 0.000 0.339 9 F C -0.225 174.983 175.800 -0.987 0.000 1.105 9 F CA -2.205 55.368 58.000 -0.711 0.000 1.087 9 F CB 1.279 39.801 39.000 -0.797 0.000 1.143 9 F HN 0.017 nan 8.300 nan 0.000 0.491 10 F N 3.502 123.250 119.950 -0.337 0.000 2.427 10 F HA 0.489 5.016 4.527 -0.000 0.000 0.348 10 F C -0.567 175.035 175.800 -0.331 0.000 1.125 10 F CA -0.849 57.040 58.000 -0.186 0.000 0.989 10 F CB 0.950 39.900 39.000 -0.083 0.000 1.165 10 F HN 0.137 nan 8.300 nan 0.000 0.442 11 F N 1.280 121.331 119.950 0.168 0.000 2.432 11 F HA 0.722 5.249 4.527 -0.000 0.000 0.329 11 F C 0.551 176.398 175.800 0.077 0.000 1.076 11 F CA -0.498 57.559 58.000 0.095 0.000 1.018 11 F CB 1.935 40.977 39.000 0.070 0.000 1.201 11 F HN 0.435 nan 8.300 nan 0.000 0.489 12 S N 0.286 116.141 115.700 0.258 0.000 2.843 12 S HA 0.926 5.396 4.470 0.000 0.000 0.301 12 S C -1.716 172.962 174.600 0.129 0.000 1.206 12 S CA -0.206 58.085 58.200 0.152 0.000 0.875 12 S CB 1.326 64.582 63.200 0.093 0.000 1.248 12 S HN 1.009 nan 8.310 nan 0.000 0.555 13 A N 0.664 123.534 122.820 0.083 0.000 2.606 13 A HA 0.831 5.151 4.320 0.000 0.000 0.293 13 A C -1.332 176.281 177.584 0.049 0.000 1.082 13 A CA -0.709 51.368 52.037 0.067 0.000 0.685 13 A CB 1.372 20.407 19.000 0.058 0.000 1.284 13 A HN 0.708 nan 8.150 nan 0.000 0.408 14 R N -0.281 120.246 120.500 0.045 0.000 2.758 14 R HA 0.696 5.036 4.340 0.000 0.000 0.265 14 R C 0.007 176.339 176.300 0.052 0.000 1.016 14 R CA -0.435 55.691 56.100 0.043 0.000 1.040 14 R CB 2.161 32.482 30.300 0.036 0.000 1.152 14 R HN 0.916 nan 8.270 nan 0.000 0.503 15 G N 0.129 108.966 108.800 0.062 0.000 2.542 15 G HA2 0.437 4.397 3.960 0.000 0.000 0.311 15 G HA3 0.437 4.397 3.960 0.000 0.000 0.311 15 G C -1.863 173.112 174.900 0.124 0.000 1.298 15 G CA -0.238 44.905 45.100 0.072 0.000 0.973 15 G HN 0.590 nan 8.290 nan 0.000 0.487 16 H N -0.348 118.726 119.070 0.006 0.000 2.806 16 H HA 0.777 5.333 4.556 0.000 0.000 0.367 16 H C -0.159 175.171 175.328 0.004 0.000 1.136 16 H CA -0.329 55.722 56.048 0.005 0.000 1.178 16 H CB 1.442 31.207 29.762 0.005 0.000 1.718 16 H HN 0.777 nan 8.280 nan 0.000 0.540 17 R N 4.266 124.361 120.500 -0.674 0.000 2.272 17 R HA 0.495 4.835 4.340 0.000 0.000 0.323 17 R C -2.441 173.450 176.300 -0.682 0.000 1.002 17 R CA -1.557 54.241 56.100 -0.502 0.000 0.900 17 R CB -0.968 29.195 30.300 -0.229 0.000 1.151 17 R HN 0.647 nan 8.270 nan 0.000 0.507 18 P HA 0.000 nan 4.420 nan 0.000 0.000 18 P CA 0.000 62.971 63.100 -0.215 0.000 0.000 18 P CB 0.000 31.663 31.700 -0.062 0.000 0.000